Molecule

ID:84678

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-8(11-4-5-12-8)6-2-3-10-7(6)9/h6H,2-5H2,1H3
InChIKey
NKWSNJKDBPIKDZ-UHFFFAOYSA-N
Canonic Smiles
O=C1OCCC1C1(C)OCCO1
Isomeric Smiles
O1C(=O)C(C2(OCCO2)C)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.41033328
LogD (pH = 7.4)
0.41033328
Log P
0.41033328
Molar Refractivity
40.2424
Polarizability
16.262417
Polar Surface Area
44.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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